On the improvement of the gauge invariance in finite basis set coupled hartree—fock calculations of molecular magnetic properties

The electronic structure of 2∑+ boron mo

The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants

✍ John R. Ball; Colin Thomson 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 675 KB

The electronic structure cf 'X3+ BS has been investigated by ab-initio SCF crilculations using both GTO and ST0 basis sets. The computed bond length and hyperfine coupling constants are compared uVith experimental data. ## I. Jntroduction Boron monosulphide (BS) is one of the few diatomic radical